ChemSpider 2D Image | 2,4-Dimethylfuran | C6H8O

2,4-Dimethylfuran

  • Molecular FormulaC6H8O
  • Average mass96.127 Da
  • Monoisotopic mass96.057518 Da
  • ChemSpider ID18339

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,4-Dimethylfuran [ACD/IUPAC Name]
2,4-Dimethylfuran [German] [ACD/IUPAC Name]
2,4-Diméthylfurane [French] [ACD/IUPAC Name]
Furan, 2,4-dimethyl- [ACD/Index Name]
2,4-dimethyl furan
2,4-Dimethyl-Furan
3710-43-8 [RN]
MFCD00511327
  • Gas Chromatography
    • Retention Index (Kovats):

      732 (estimated with error: 68) NIST Spectra mainlib_249758, replib_362185
      704 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 100 C; CAS no: 3710438; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      706 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 100 C; CAS no: 3710438; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      949 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 3710438; Active phase: Carbowax 40M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      703 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: -30 C; CAS no: 3710438; Active phase: DB-1; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Barrefors, G.; Bjorkqvist, S.; Ramnas, O.; Petersson, G., Gas chromatographic separation of volatile furans from birchwood smoke, J. Chromatogr. A, 753, 1996, 151-155.) NIST Spectra nist ri
      949 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) => 7C/min =>100C(5min) =>1C/min =>130C =>10C/min =>195C(45min); CAS no: 3710438; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 102, 2007, 726-731.) NIST Spectra nist ri
      954 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) => 7C/min =>100C(5min) =>1C/min =>130C =>10C/min =>195C(45min); CAS no: 3710438; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 102, 2007, 726-731.) NIST Spectra nist ri
      945 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 320 C; End time: 45 min; Start time: 5 min; CAS no: 3710438; Active phase: FFAP; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Nebesny, E.; Budryn, G.; Kula, J.; Majda, T., The effect of roasting method on headspace composition of robusta coffee bean aroma, Eur. Food Res. Technol., 225, 2007, 9-19.) NIST Spectra nist ri
      958 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>2C/min=>150C=>4C/min =>220C(20min) =>5C/min =>230C; CAS no: 3710438; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gyawalia, R.; Seo, H.-Y.; Lee, H.-J.; Song, H.-P.; Kim, D.-H.; Byun, M.-W.; Kim, K.-S., Effect of .gamma.-irradiation on volatile compounds of dried Welsh onion (Allium fistulosum L.), Radiat. Phys. Chem., 75, 2006, 322-328.) NIST Spectra nist ri
      978 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 180 C; End time: 20 min; Start time: 5 min; CAS no: 3710438; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A., Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts, J. Agric. Food Chem., 50, 2002, 2010-2015.) NIST Spectra nist ri
    • Retention Index (Linear):

      695 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 3710438; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      735 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C(2min) => 4C/min => 280C; CAS no: 3710438; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., Effect of the polyunsaturated fatty acid composition of beef muscle on the profile of aroma volatiles, J. Agric. Food Chem., 47, 1999, 1619-1625.) NIST Spectra nist ri
      936 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 3710438; Active phase: Carbowax 40M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      943 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 3710438; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri
      944 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 3710438; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri
      945 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 3710438; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri
      948 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 3710438; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 95.2±9.0 °C at 760 mmHg
Vapour Pressure: 52.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: 0.8±5.6 °C
Index of Refraction: 1.451
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.93
ACD/KOC (pH 5.5): 337.84
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.93
ACD/KOC (pH 7.4): 337.84
Polar Surface Area: 13 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 104.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  48.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  94 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  956.1
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1602 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.403E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -0.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8111
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8370  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5255
   Biowin6 (MITI Non-Linear Model):   0.6468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.17E+003 Pa (46.3 mm Hg)
  Log Koa (Koawin est  ): 3.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E-010 
       Octanol/air (Koa) model:  2.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.76E-008 
       Mackay model           :  3.89E-008 
       Octanol/air (Koa) model:  2.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.3
      Log Koc:  2.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.192 (BCF = 15.56)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.00655 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.088  hours
    Half-Life from Model Lake :      94.08  hours   (3.92 days)

 Removal In Wastewater Treatment:
    Total removal:              72.36  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.48  percent
    Total to Air:               70.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            1.28         1000       
   Water     62.9            360          1000       
   Soil      35.3            720          1000       
   Sediment  0.411           3.24e+003    0          
     Persistence Time: 100 hr




                    

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